PubChemLite - Tolyporphin d (C36H42N4O8)

Structural Information

Molecular Formula

SMILES

CC1C(CC(C(O1)C2(C3=CC4=CC(=C(N4)C=C5C(=O)C(C(=N5)C=C6C(=CC(=CC(=N3)C2=O)N6)C)(C)C7C(CC(C(O7)C)O)O)C)C)O)O

InChI

InChI=1S/C36H42N4O8/c1-15-8-20-10-29-35(5,33-27(43)13-25(41)17(3)47-33)31(45)23(39-29)9-19-7-16(2)22(37-19)12-30-36(6,32(46)24(40-30)11-21(15)38-20)34-28(44)14-26(42)18(4)48-34/h7-12,17-18,25-28,33-34,37-38,41-44H,13-14H2,1-6H3

InChIKey

BHWKRHXUDXJMFO-UHFFFAOYSA-N

Compound name

3,13-bis(3,5-dihydroxy-6-methyloxan-2-yl)-3,7,13,18-tetramethyl-22,24-dihydroporphyrin-2,12-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	659.30758	246.6
[M+Na]+	681.28952	255.8
[M-H]-	657.29302	242.9
[M+NH4]+	676.33412	248.6
[M+K]+	697.26346	250.4
[M+H-H2O]+	641.29756	229.4
[M+HCOO]-	703.29850	250.0
[M+CH3COO]-	717.31415	253.4
[M+Na-2H]-	679.27497	241.0
[M]+	658.29975	258.3
[M]-	658.30085	258.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.30758

246.6

[M+Na]+

681.28952

255.8

[M-H]-

657.29302

242.9

[M+NH4]+

676.33412

248.6

[M+K]+

697.26346

250.4

[M+H-H2O]+

641.29756

229.4

[M+HCOO]-

703.29850

250.0

[M+CH3COO]-

717.31415

253.4

[M+Na-2H]-

679.27497

241.0

[M]+

658.29975

258.3

[M]-

658.30085

258.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tolyporphin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe